Mol:FL1C3CGS0021
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 38 40 0 0 0 0 0 0 0 0999 V2000 -0.6767 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -2.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 0.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 -0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 -0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -2.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 2.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 -1.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 16 2 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 3 27 1 0 0 0 0 1 28 1 0 0 0 0 29 23 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 14 32 1 0 0 0 0 20 28 1 0 0 0 0 24 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 S SKP 8 ID FL1C3CGS0021 KNApSAcK_ID C00014509 NAME Okanin 4'-O-(4'',6''-di-O-acetylglucoside);3,4,2',3',4'-Pentahydroxychalcone 4'-O-(4'',6''-di-O-acetylglucoside) CAS_RN 194600-20-9 FORMULA C25H26O13 EXACTMASS 534.137340918 AVERAGEMASS 534.46614 SMILES CC(=O)OC(C1O)C(COC(C)=O)OC(Oc(c2)c(O)c(O)c(C(=O)C=Cc(c3)cc(O)c(c3)O)c2)C1O M END
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